return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For CBrCl3 (Methane, bromotrichloro-)

Energies in Hartree
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2=FULL -0.000650 -0.018361 -0.048064 -0.020486 -0.063308 -0.063307 -0.066162 -0.561157 -0.561157 -0.156160 -0.028947 -0.162109 -0.035454
MP3=FULL         -0.058558   -0.090179            
Coupled Cluster CCSD(T)=FULL         -0.059779           -0.026142 -0.155095 -0.032458
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ